3-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 546657
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
• Canonical SMILES: CCOC(c1ccc2c(c1)CN(CCO2)C(=O)CCn1cnc2c(c1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C29H29N3O4/c1-2-35-28(21-8-4-3-5-9-21)22-12-13-26-23(18-22)19-31(16-17-36-26)27(33)14-15-32-20-30-25-11-7-6-10-24(25)29(32)34/h3-13,18,20,28H,2,14-17,19H2,1H3
• InChIKey: ANVUHWMBJNSLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(3-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-3-oxopropyl)quinazolin-4-one
• Synonyms: 3-{3-[7-[ethoxy(phenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-3-oxopropyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7135205
• LogD (pH = 7.4): 3.715895
• Log P: 3.7159252
• Molar Refractivity: 139.901 cm^3
• Polarizability: 52.57442 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.43
• LOG S: -4.99
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5